CID 45085173

157897-16-0

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC(=O)[C@@H]1C[C@H]1C2CC2

InChI

InChI=1S/C8H12O/c1-5(9)7-4-8(7)6-2-3-6/h6-8H,2-4H2,1H3/t7-,8-/m0/s1

InChIKey

LIRUAPWFNMOSEL-YUMQZZPRSA-N

Compound name

1-[(1R,2S)-2-cyclopropylcyclopropyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 124.08881 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	125.09609	135.2
[M+Na]+	147.07803	143.1
[M-H]-	123.08153	142.7
[M+NH4]+	142.12263	145.9
[M+K]+	163.05197	142.0
[M+H-H2O]+	107.08607	129.5
[M+HCOO]-	169.08701	155.3
[M+CH3COO]-	183.10266	187.3
[M+Na-2H]-	145.06348	138.4
[M]+	124.08826	138.6
[M]-	124.08936	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe